Four stable hydrogen- and lithium-bonded heterodimers containing the HF molecule and an electride-like Li₄C₄H₂N₂ molecule were predicted by ab initio calculations. Equilibrium geometries, binding energies, and dipole moments were determined. The interaction-induced contributions to dipole moments and natural bond orbital charges were analyzed. Infrared transition frequencies and intensities of two stronger heterodimers were calculated in the harmonic approximation. Variational 1D anharmonic calculations performed for all stable heterodimers predicted negative frequency shifts up to –1000 cm^–1 and an order of magnitude increase in intensity of the H–F stretching band upon formation of these systems.

通过从头算计算，预测了包含HF分子和类似电的Li ₄ C ₄ H ₂ N ₂分子的四个稳定的氢键和锂键杂二聚体。确定了平衡几何构型，结合能和偶极矩。分析了相互作用引起的偶极矩和自然键轨道电荷的贡献。在谐波近似中计算了两个较强的异二聚体的红外跃迁频率和强度。对所有稳定的异二聚体进行的一维非谐谐波计算，预测负频移最大为–1000 cm ^–1 这些系统形成后，HF拉伸带强度增加了一个数量级。